H-Bonding and Interaction Energy of Acetonitrile Neutral and Pyridine Ion-Pair Surface Complexes in Zeolites of Various Acidity: FTIR and ab Initio Study

1995 ◽  
Vol 99 (25) ◽  
pp. 10285-10293 ◽  
Author(s):  
Ludmila Kubelkova ◽  
Josef Kotrla ◽  
Jan Florian
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Ion Pair ◽  
Ab Initio Study ◽  
Surface Complexes

Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

MRS Advances ◽  
2016 ◽  
Vol 1 (53) ◽  
pp. 3579-3584 ◽  
Author(s):  
Mahasin Alam Sk ◽  
Sergei Manzhos
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Terephthalic Acid ◽  
Disodium Salt ◽  
Ab Initio Study ◽  
Binding Mechanism ◽  
Carboxylate Groups ◽  
Organic Electrode ◽  
Occupied Orbital ◽  
Electron Occupation

ABSTRACTDisodium terephthalate (Na2TP), which is a disodium salt of terephthalic acid, is very promising organic electrode material for Na-ion batteries. We present an ab initio study of Na binding mechanism with Na2TP molecule. Specially, we provide the interaction energy of Na atom(s), effect of Na concentration on interaction energy, electronic properties of clean and Na attached Na2TP, and Na binding mechanism with Na2TP. We show that up to eight Na atoms can be attached to a single Na2TP molecule. The interaction energy of Na atoms varies from -0.79 to -0.66 eV with attachment of one to eight Na atoms. The adsorbed Na atom interacts with O atoms of carboxylate group and Na atoms of the salt molecule. The interaction between adsorbed Na and C atoms of the molecule is found to be not important for Na bindings. Attachment of a single Na atom generates a singly occupied orbital which becomes doubly occupied with attachment of second Na atoms. Attachment of more than two Na atoms leads to electron occupation of bonding orbitals formed between Na atoms and the carboxylate groups.

Ab Initio Study of Ion-Pair States of Halogen Molecules

2020 ◽  
Vol 94 (7) ◽  
pp. 1382-1395
Author(s):  
S. V. Alekseeva ◽  
V. A. Alekseev
Keyword(s):  
Ab Initio ◽  
Ion Pair ◽  
Ab Initio Study

An ab initio study of ion-pair formation from the third 1A′ state of ArHCl

2002 ◽  
Vol 363 (5-6) ◽  
pp. 429-434 ◽  
Author(s):  
Tadashi Sato ◽  
Katsuyuki Nobusada ◽  
Kiyoshi Tanaka
Keyword(s):  
Ab Initio ◽  
Ion Pair ◽  
Pair Formation ◽  
Ab Initio Study ◽  
The Third ◽  
Ion Pair Formation

Components of the interaction energy of the odd-electron halogen bond: an ab initio study

2020 ◽  
Vol 22 (27) ◽  
pp. 15389-15400
Author(s):  
Prasanta Bandyopadhyay ◽  
Md. Motin Seikh
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Halogen Bond ◽  
Conceptual Dft ◽  
Ab Initio Study ◽  
Fertile Ground ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The odd-electron halogen bond offers a fertile ground to explore the nature of non-covalent interactions. The regioselectivity, interaction energy and its components were analyzed by conceptual DFT parameters, NCI plot and LED-DLPNO-CCSD(T) analysis.

Ab initio study of spectroscopic and radiative characteristics of ion-pair states of the Cl2 molecule

2001 ◽  
Vol 115 (20) ◽  
pp. 9298-9310 ◽  
Author(s):  
D. B. Kokh ◽  
A. B. Alekseyev ◽  
R. J. Buenker
Keyword(s):  
Ab Initio ◽  
Ion Pair ◽  
Ab Initio Study ◽  
Radiative Characteristics

Ab initio study of ion-pair states of I2 molecule

2014 ◽  
Vol 116 (3) ◽  
pp. 329-336 ◽  
Author(s):  
V. A. Alekseev
Keyword(s):  
Ab Initio ◽  
Ion Pair ◽  
Ab Initio Study

Ab initio study of the (BH)2 dimer

1980 ◽  
Vol 45 (12) ◽  
pp. 3270-3282 ◽  
Author(s):  
Miroslav Urban ◽  
Soňa Hrivnáková ◽  
Pavel Hobza
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Interaction Energy ◽  
Multipole Expansion ◽  
Coulomb Energy ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Linear Arrangement ◽  
Total Interaction Energy ◽  
Total Interaction

The total interaction energy between two BH molecules was calculated as a sum of the SCF and correlation interaction energies. The latter was obtained either semiempirically or by the 2nd and 3rd order perturbation theory. It appeared to be the main contribution to the total interaction energy with some geometries. Important differences in the SCF interaction energy of different geometrical configurations of the dimer were explained by the utilization of higher terms of the Coulomb energy multipole expansion. Unexpectedly the geometry of highest stability does not correspond to the linear arrangement of the dimer but rather to the T-shaped structure.

An ab initio study of ion-pair states of the Br2 molecule

2016 ◽  
Vol 120 (2) ◽  
pp. 192-198
Author(s):  
N. E. Ovchinnikova ◽  
V. A. Alekseev
Keyword(s):  
Ab Initio ◽  
Ion Pair ◽  
Ab Initio Study
Sign in / Sign up

Export Citation Format

Share Document